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Information card for entry 1505484
Preview
| Coordinates | 1505484.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | theobromine trifluoroacetic acid |
|---|---|
| Chemical name | theobromine trifluoroacetic acid |
| Formula | C9 H9 F3 N4 O4 |
| Calculated formula | C9 H9 F3 N4 O4 |
| SMILES | c12c(N(C(=O)NC1=O)C)ncn2C.C(F)(F)(F)C(=O)O |
| Title of publication | Powder X-ray diffraction as an emerging method to structurally characterize organic solids. |
| Authors of publication | Karki, Shyam; Fábián, László; Friscić, Tomislav; Jones, William |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 16 |
| Pages of publication | 3133 - 3136 |
| a | 5.09253 ± 0.00014 Å |
| b | 8.33537 ± 0.00037 Å |
| c | 14.89683 ± 0.00042 Å |
| α | 90.1645 ± 0.0018° |
| β | 95.5873 ± 0.0017° |
| γ | 99.7283 ± 0.0022° |
| Cell volume | 620.17 ± 0.04 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor R(I) for significantly intense reflections | 0.03122 |
| Goodness-of-fit parameter for all reflections | 1.585 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505484.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505484.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505484.cif |
| 45660 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505484, 1505485 via cif-deposit CGI script. |
1505484.cif |
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Users of the data should acknowledge the original authors of the
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